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[ CAS No. 2380-86-1 ] {[proInfo.proName]}

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Chemical Structure| 2380-86-1
Chemical Structure| 2380-86-1
Structure of 2380-86-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2380-86-1 ]

CAS No. :2380-86-1 MDL No. :
Formula : C8H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :XAWPKHNOFIWWNZ-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :524508
Synonyms :
Chemical Name :1H-Indol-6-ol

Calculated chemistry of [ 2380-86-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.32
TPSA : 36.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.535 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.16 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.282 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.12

Safety of [ 2380-86-1 ]

Signal Word:Danger Class:9
Precautionary Statements:P261-P264-P270-P272-P280-P302+P352-P305+P351+P338-P310-P330-P363-P403-P501 UN#:3077
Hazard Statements:H302-H317-H318-H411 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2380-86-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 2380-86-1 ]
  • Downstream synthetic route of [ 2380-86-1 ]

[ 2380-86-1 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 2380-86-1 ]
  • [ 74-96-4 ]
  • [ 37865-86-4 ]
YieldReaction ConditionsOperation in experiment
0.336 g
Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at -20 - 20℃;
Stage #2: for 1.5 h;
To a stirring solution of 1H-indol-6-ol (0.5 g) in DMF (5.0 mL) at -20 ^C was added NaH (60percent dispersion in oil, 0.18 g). The reaction mixture was warmed to rt and then ethyl bromide (0.81 g) was added and stirring continued for 90 minutes. The reaction mixture was poured into ice water (10 mL) and extracted with ethyl acetate. The organic layer was washed with water, dried over Na2SO4, and concentrated under reduced pressure. Then, the residue was purified by sillica gel column chromatography using a gradient of 0-10percent EtOAc in hexanes to give 6-ethoxy-1H-indole (0.336 g).
Reference: [1] Patent: WO2016/196890, 2016, A1, . Location in patent: Page/Page column 101
  • 2
  • [ 2380-86-1 ]
  • [ 75-03-6 ]
  • [ 37865-86-4 ]
Reference: [1] Patent: US2004/48915, 2004, A1,
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